7ONG

Crystal structure of the computationally designed SAKe6BE-L1 protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	43.784, 75.799, 72.228
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.910 - 1.950
R-factor	0.1935
Rwork	0.192
R-free	0.21850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Design model
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.910	37.910	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.196	0.052	0.883
Rmeas	0.212	0.057	0.957
Rpim	0.080	0.022	0.366
Total number of observations	119364	1247	8328
Number of reflections	17257	192	1242
<I/σ(I)>	8.5	23.3	2.8
Completeness [%]	100.0	99.4	100
Redundancy	6.9	6.5	6.7
CC(1/2)	0.994	0.998	0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293.15	0.2 M Calcium acetate, 0.1 M Sodium cacodylate, 40% (v/v) PEG 300